(3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C32H34ClF3N2O5Si — CID 131745150

About (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 131745150) has the molecular formula C32H34ClF3N2O5Si and a molecular weight of 647.17 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 131745150
• Molecular Formula: C32H34ClF3N2O5Si
• Molecular Weight: 647.17 g/mol
• Exact Mass: 646.19
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C(F)(F)F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21
• InChI: InChI=1S/C32H34ClF3N2O5Si/c1-44(2,3)14-13-40-18-38-23-15-22(33)27(21-11-9-20(10-12-21)19-7-5-4-6-8-19)37-28(23)26(32(34,35)36)31(38)43-25-17-42-29-24(39)16-41-30(25)29/h4-12,15,24-25,29-30,39H,13-14,16-18H2,1-3H3/t24-,25-,29-,30-/m1/s1
• InChIKey: BWRCZZMAQAIDIP-XSLCZBKOSA-N
• XLogP: 7.26
• TPSA: 74.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.17
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 131745150) is (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C(F)(F)F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is BWRCZZMAQAIDIP-XSLCZBKOSA-N. The full InChI is InChI=1S/C32H34ClF3N2O5Si/c1-44(2,3)14-13-40-18-38-23-15-22(33)27(21-11-9-20(10-12-21)19-7-5-4-6-8-19)37-28(23)26(32(34,35)36)31(38)43-25-17-42-29-24(39)16-41-30(25)29/h4-12,15,24-25,29-30,39H,13-14,16-18H2,1-3H3/t24-,25-,29-,30-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 647.17 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 131745150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).